[
  {
    "molid": "mol21545",
    "smiles": "C[C@H]1OCC[C@H]2Oc3ccc(-c4cccnc4F)cc3[C@@]3(COC(N)=N3)[C@H]12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@H]1OCC[C@H]2Oc3ccc(-c4cccnc4F)cc3[C@@]3(COC(N)=N3)[C@H]12",
        "std_free_energy": -4.082085609436035,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@H]1OCC[C@H]2Oc3ccc(-c4ccc[nH+]c4F)cc3[C@@]3(COC(N)=N3)[C@H]12",
        "std_free_energy": -4.290032863616943,
        "relative_population": 0.1802422502821929
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[C@H]1OCC[C@H]2Oc3ccc(-c4cccnc4F)cc3[C@@]3(COC(N)=[NH+]3)[C@H]12",
        "std_free_energy": -5.804739952087402,
        "relative_population": 0.819757749717807
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]